(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

C22H30N2O5S — CID 99948303

IUPAC(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H30N2O5S/c1-14-10-15(2)12-19(11-14)24(30(7,26)27)17(4)22(25)23-16(3)18-8-9-20(28-5)21(13-18)29-6/h8-13,16-17H,1-7H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyXERFIDPSIXHDBT-SJORKVTESA-N
MW434.56 g/mol
LogP3.35
Rot. Bonds8

About (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide

(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (PubChem CID 99948303) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
PubChem CID99948303
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C22H30N2O5S/c1-14-10-15(2)12-19(11-14)24(30(7,26)27)17(4)22(25)23-16(3)18-8-9-20(28-5)21(13-18)29-6/h8-13,16-17H,1-7H3,(H,23,25)/t16-,17+/m1/s1
InChIKeyXERFIDPSIXHDBT-SJORKVTESA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 43875538
(2S)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 28573177
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 92675455
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 43905617
(2R)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125087700
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 125052137
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
N-[1-(4-tert-butylphenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132673940
(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 125082559
N-[1-(4-fluorophenyl)ethyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132663186
(2S)-2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 125044290
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 132658890

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide (CID 99948303) is (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is COc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
The InChIKey is XERFIDPSIXHDBT-SJORKVTESA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-14-10-15(2)12-19(11-14)24(30(7,26)27)17(4)22(25)23-16(3)18-8-9-20(28-5)21(13-18)29-6/h8-13,16-17H,1-7H3,(H,23,25)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide has a molecular weight of 434.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 99948303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).